Browsing by UP Author "Obodo, K.O. (Kingsley Onyebuchi)"

Browsing by UP Author "Obodo, K.O. (Kingsley Onyebuchi)"

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  • Band offset engineering in C-functionalized boronitrene 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya; Obodo, J.T. (Elsevier, 2017-02)
    Using density functional theory within the generalized gradient approximation (GGA), we explore the elastic and electronic properties of monolayer boronitrene containing a double line of substituted carbon atoms. This ...
  • First principles calculations of pentaheptite graphene and boronitrene derivatives 
    Molepo, Mahlanga P.; Mapasha, Refilwe Edwin; Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Elsevier, 2014-09)
    We perform first principles density functional calculations to study the stability, structural and electronic properties of pentaheptite graphene and boronitrene derivatives. These systems are comprised of an infinite ...
  • First principles LDA+U and GGA+U study of protactinium and protactinium oxides : dependence on the effective U parameter 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Institute of Physics, 2013-04-10)
    The electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew–Burke–Ernzerhof generalized gradient ...
  • GGA + U studies of the early actinide mononitrides and dinitrides 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Elsevier, 2013)
    We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew–Burke–Ernzerhof generalized gradient approximation ...
  • Modification of the band offset in boronitrene 
    Obodo, K.O. (Kingsley Onyebuchi); Andrew, Richard Charles; Chetty, Nithaya (American Physical Society, 2011)
    Using density functional methods within the generalized gradient approximation implemented in the QUANTUM ESPRESSO codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon ...
  • A theoretical study of thorium titanium-based alloys 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Elsevier, 2013)
    Using theoretical quantum chemical methods, we investigate the dearth of ordered alloys involving thorium and titanium. Whereas both these elements are known to alloy very readily with various other elements, for example ...